GENERAL INFO

Title: 000155194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 3 F 2 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2529.73129439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2252 7.2646 -2.7461 8.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9131 -176.1332 -166.3363 -30.0036 -16.0852 -0.8450

JOB |

Energies

Energy Value Units
SCF Done: -2529.73127807 Eh
Zero-point correction 0.244161 Eh
Thermal correction to Energy 0.268832 Eh
Thermal correction to Enthalpy 0.269776 Eh
Thermal correction to Gibbs Free Energy 0.182339 Eh
Sum of electronic and zero-point Energies -2529.487118 Eh
Sum of electronic and thermal Energies -2529.462446 Eh
Sum of electronic and thermal Enthalpies -2529.461502 Eh
Sum of electronic and thermal Free Energies -2529.548939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1662 6.8620 3.6889 8.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3304 -174.0541 -165.9490 36.5697 -9.5672 -3.1018

Report data Creative Commons License
This HTML file Creative Commons License